Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -904.547478 |
Energy at 298.15K | -904.549237 |
HF Energy | -903.809797 |
Nuclear repulsion energy | 203.449142 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 802 | 783 | ||||
2 | Ag | 592 | 579 | ||||
3 | B1u | 638 | 624 | ||||
4 | B2u | 705 | 688 | ||||
5 | B3g | 860 | 840 | ||||
6 | B3u | 434 | 424 |
A | B | C |
---|---|---|
0.39462 | 0.17967 | 0.12346 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 1.211 |
S2 | 0.000 | 0.000 | -1.211 |
N3 | 0.000 | 1.235 | 0.000 |
N4 | 0.000 | -1.235 | 0.000 |
S1 | S2 | N3 | N4 | |
---|---|---|---|---|
S1 | 2.4227 | 1.7299 | 1.7299 | S2 | 2.4227 | 1.7299 | 1.7299 | N3 | 1.7299 | 1.7299 | 2.4701 | N4 | 1.7299 | 1.7299 | 2.4701 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | N3 | S2 | 88.889 | S1 | N4 | S2 | 88.889 | |
N3 | S1 | N4 | 91.111 | N3 | S2 | N4 | 91.111 |